Detailed information for compound 1536061

Basic information

Technical information
  • TDR Targets ID: 1536061
  • Name: [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)et hyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoat e
  • MW: 491.945 | Formula: C22H22ClN3O6S
  • H donors: 1 H acceptors: 5 LogP: 2.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2ccccc2N(C1)C(=O)COC(=O)c1ccc(c(c1)S(=O)(=O)N1CCCCC1)Cl
  • InChi: 1S/C22H22ClN3O6S/c23-16-9-8-15(12-19(16)33(30,31)25-10-4-1-5-11-25)22(29)32-14-21(28)26-13-20(27)24-17-6-2-3-7-18(17)26/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,24,27)
  • InChiKey: ZHEPHQRBISDTCF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-chloro-3-(1-piperidylsulfonyl)benzoate
  • 4-chloro-3-(1-piperidylsulfonyl)benzoic acid [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] ester
  • 4-chloro-3-piperidinosulfonyl-benzoic acid [2-keto-2-(3-keto-2,4-dihydroquinoxalin-1-yl)ethyl] ester
  • [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-chloro-3-piperidin-1-ylsulfonyl-benzoate
  • T5354044

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0002 0.0027 0.0172
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0002 0.0027 0.0172
Loa Loa (eye worm) hypothetical protein 0.0002 0.0027 0.0172
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1553 1
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0002 0.0027 0.0037
Schistosoma mansoni GTP-binding protein alpha subunit 0.0002 0.0027 0.0172
Loa Loa (eye worm) hypothetical protein 0.0002 0.0027 0.0172
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0002 0.0027 0.0172
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0002 0.0027 0.0172
Schistosoma mansoni GTP-binding protein alpha subunit 0.0002 0.0027 0.0172
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0002 0.0027 0.0172
Loa Loa (eye worm) G protein alpha subunit 3 0.0002 0.0027 0.0172
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1553 1
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0.0027 1
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0002 0.0027 0.0172
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0.0027 1
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0002 0.0027 0.0172
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0002 0.0027 0.0172
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0002 0.0027 0.0172
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0002 0.0027 0.0172
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0002 0.0027 0.0172
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0002 0.0027 0.0037
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0095 0.2701 1
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0002 0.0027 0.0172
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0002 0.0027 0.0172
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0002 0.0027 0.0172
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0002 0.0027 0.0172
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0002 0.0027 0.0037
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1553 0.214
Echinococcus multilocularis expressed protein 0.0002 0.0027 0.0172
Onchocerca volvulus 0.0002 0.0027 0.0027
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1553 1
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0002 0.0027 1
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0002 0.0027 0.0172
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0002 0.0027 0.0172
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0002 0.0027 0.0037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1553 1
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0002 0.0027 0.0037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1553 1
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0.0027 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1553 1
Loa Loa (eye worm) hypothetical protein 0.0002 0.0027 0.0172
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0002 0.0027 0.0172
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0002 0.0027 1
Onchocerca volvulus 0.0002 0.0027 0.0027
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0002 0.0027 0.0037
Giardia lamblia Telomerase catalytic subunit 0.0095 0.2701 1
Plasmodium falciparum telomerase reverse transcriptase 0.0095 0.2701 1
Leishmania major telomerase reverse transcriptase, putative 0.0095 0.2701 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0095 0.2701 1
Trypanosoma brucei telomerase reverse transcriptase 0.0095 0.2701 1
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0002 0.0027 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0095 0.2701 1
Brugia malayi hypothetical protein 0.0002 0.0027 0.0037
Brugia malayi Telomerase reverse transcriptase 0.0253 0.7257 1
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0002 0.0027 0.0037
Echinococcus granulosus expressed protein 0.0002 0.0027 0.0172
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0002 0.0027 0.0172
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0.0027 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1553 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0095 0.2701 1
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0002 0.0027 0.0172
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0002 0.0027 1
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0002 0.0027 0.0037
Onchocerca volvulus 0.0002 0.0027 0.0027
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0002 0.0027 0.0037
Loa Loa (eye worm) hypothetical protein 0.0002 0.0027 0.0172
Brugia malayi G-protein alpha subunit 0.0002 0.0027 0.0037
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0002 0.0027 0.0172
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0002 0.0027 0.0172
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1553 1
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0002 0.0027 0.0172
Loa Loa (eye worm) hypothetical protein 0.0002 0.0027 0.0172
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0002 0.0027 0.0172
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0002 0.0027 0.0172
Entamoeba histolytica G protein alpha subunit, putative 0.0002 0.0027 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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